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Echinocandin B

CAT: 0013-GTR19224380-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224380-02Size:5 mg
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Description
Echinocandin B is a cyclic hexapeptide antifungal agent derived from Aspergillus nidulans var. echinulatus. It functions by inhibiting fungal beta-1,3-glucan synthase, compromising cell wall integrity, and is utilized in research for studying antifungal mechanisms in both in vitro and in vivo models.
CAS Number
54651-05-7
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
[H][C@@]12C[C@@H] (O) CN1C (=O) [C@@] ([H]) (NC (=O) [C@H] (C[C@@H] (O) [C@@H] (O) NC (=O) [C@]1 ([H]) [C@@H] (O) [C@@H] (C) CN1C (=O) [C@@] ([H]) (NC (=O) [C@@] ([H]) (NC2=O) [C@H] (O) [C@@H] (O) c1ccc (O) cc1) [C@@H] (C) O) NC (=O) CCCCCCC\C=C/C\C=C/CCCCC) [C@@H] (C) O
Molecular Formula
C52H81N7O16
Molecular Weight
1060.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Echinocandin B

Echinocandin B is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has a role as an antiinfective agent.

CAS Number54651-05-7
PubChem CID9898144
IUPAC Name(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide
Molecular FormulaC52H81N7O16
Molecular Weight1060.2
XLogP2.5
Topological Polar Surface Area368
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count20
Heavy Atom Count75
Formal Charge0
Complexity1940
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](C)O)C)O)O)O
InChI
InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1
InChIKey
FAUOJMHVEYMQQG-HVYQDZECSA-N
Chemical Structure
2D Structure
2D structure of Echinocandin B
CAS: 54651-05-7
CID: 9898144
Formula: C52H81N7O16
MW: 1060.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1060.2
XLogP32.5
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count20
Exact Mass1059.57397952
Monoisotopic Mass1059.57397952
Topological Polar Surface Area368 Ų
Heavy Atom Count75
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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